[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate

C33H33FN4O4 — CID 25226494

About [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate

[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate (PubChem CID 25226494) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
• PubChem CID: 25226494
• Molecular Formula: C33H33FN4O4
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.25
• IUPAC Name: [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
• SMILES: COc1cc(OC(=O)c2cccnc2C)ccc1-c1ccc2c(c1C(N)c1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C33H33FN4O4/c1-18-9-10-20(34)16-25(18)29(35)28-24(13-14-26-30(28)38(5)32(40)33(3,4)37-26)23-12-11-21(17-27(23)41-6)42-31(39)22-8-7-15-36-19(22)2/h7-17,29,37H,35H2,1-6H3
• InChIKey: SVGFGTGWYOIBDI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate?

The IUPAC name of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate (CID 25226494) is [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate.

What is the SMILES notation for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate?

The canonical SMILES for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate is COc1cc(OC(=O)c2cccnc2C)ccc1-c1ccc2c(c1C(N)c1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate?

The InChIKey is SVGFGTGWYOIBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-18-9-10-20(34)16-25(18)29(35)28-24(13-14-26-30(28)38(5)32(40)33(3,4)37-26)23-12-11-21(17-27(23)41-6)42-31(39)22-8-7-15-36-19(22)2/h7-17,29,37H,35H2,1-6H3.

What are the key properties of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate?

[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate has a molecular weight of 568.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate is sourced from PubChem (CID 25226494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).